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  1. Third-Parties
  2. MatprojStructure
  3. mp-542264

Entry Data

Table mix-ins: ['Structure', 'Thermodynamics'] Extra columns: ['energy_uncorrected', 'band_gap', 'is_gap_direct', 'is_magnetic', 'total_magnetization', 'is_theoretical']

Base Information:

  • Database Entry ID: mp-542264
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 42
  • Number of elements: 6
  • Element list: ['Ba', 'Na', 'Ce', 'C', 'O', 'F']
  • Chemical System: Ba-C-Ce-F-Na-O
  • Density: 4.365260612629082
  • Atomic Density: 0.07891167607856145
  • Unit Cell Volume: 532.2406275870558
  • Molar Volume: 7.631495184571403
  • Full Formula: Ba2 Na2 Ce4 C8 O24 F2
  • Reduced Formula: BaNaCe2C4O12F
  • Formula Anonymous: ABCD2E4F12
  • Spacegroup Number: 194
  • Spacegroup Symbol: P6_3/mmc
  • Crystal System: hexagonal
  • Pointgroup: 6/mmm

Thermodynamics:

  • Final energy: -340.10419209
  • Final energy per atom: -8.097718859285715
  • Energy above hull: None
  • Is thermodynamically stable?: None
  • Decomposes to: None
  • Formation energy None
  • Formation energy per atom: None
Note: stabilities and hull energies are updated on a running schedule, so newer materials may have these fields blank.